[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate

C28H33NO4S — CID 10961838

IUPAC[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H33NO4S/c1-6-26(30)33-27(25-15-11-8-12-16-25)23(5)29(19-24-13-9-7-10-14-24)34(31,32)28-21(3)17-20(2)18-22(28)4/h7-18,23,27H,6,19H2,1-5H3/t23-,27-/m1/s1
InChIKeyWNCDSLPLRUHTTL-YIXXDRMTSA-N
MW479.64 g/mol
LogP5.89
Rot. Bonds9

About [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate (PubChem CID 10961838) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate
PubChem CID10961838
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H33NO4S/c1-6-26(30)33-27(25-15-11-8-12-16-25)23(5)29(19-24-13-9-7-10-14-24)34(31,32)28-21(3)17-20(2)18-22(28)4/h7-18,23,27H,6,19H2,1-5H3/t23-,27-/m1/s1
InChIKeyWNCDSLPLRUHTTL-YIXXDRMTSA-N
XLogP5.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate?
The IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate (CID 10961838) is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate.
What is the SMILES notation for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate?
The canonical SMILES for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate is CCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate?
The InChIKey is WNCDSLPLRUHTTL-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-6-26(30)33-27(25-15-11-8-12-16-25)23(5)29(19-24-13-9-7-10-14-24)34(31,32)28-21(3)17-20(2)18-22(28)4/h7-18,23,27H,6,19H2,1-5H3/t23-,27-/m1/s1.
What are the key properties of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate?
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate has a molecular weight of 479.64 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] propanoate is sourced from PubChem (CID 10961838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).